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PUBCHEM-ZINC06484668

 MMsINC code: MMs03760846
Type: Neutral
Formula: C22H26O5
SMILES:   O(C)c1cc(ccc1OC)CC1CCC(=O)C1Cc1cc(OC)c(O)cc1
InChI:   InChI=1/C22H26O5/c1-25-20-9-5-14(13-22(20)27-3)10-16-6-8-18(23)17(16)11-15-4-7-19(24)21(12-15)26-2/h4-5,7,9,12-13,16-17,24H,6,8,10-11H2,1-3H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.445 g/mol  logS: -3.74861  SlogP: 3.79844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587777  Sterimol/B1: 2.44507  Sterimol/B2: 2.65117  Sterimol/B3: 4.92259
  Sterimol/B4: 6.90308  Sterimol/L: 18.6745 
 
 Surface and Volume Properties
  Accessible surface: 653.044  Positive charged surface: 488.713  Negative charged surface: 164.33  Volume: 367.125
  Hydrophobic surface: 549.638  Hydrophilic surface: 103.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.